2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone

C20H25FN2O3S — CID 166410771

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)/C=C/c2ccc(F)cc2)C1)N1CC2CCC1C2
InChIInChI=1S/C20H25FN2O3S/c21-18-6-3-15(4-7-18)9-11-27(25,26)22-10-1-2-17(14-22)20(24)23-13-16-5-8-19(23)12-16/h3-4,6-7,9,11,16-17,19H,1-2,5,8,10,12-14H2/b11-9+
InChIKeyBVTUVCYZMLCHMF-PKNBQFBNSA-N
MW392.50 g/mol
LogP2.85
Rot. Bonds4

About 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 166410771) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone
PubChem CID166410771
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)/C=C/c2ccc(F)cc2)C1)N1CC2CCC1C2
InChIInChI=1S/C20H25FN2O3S/c21-18-6-3-15(4-7-18)9-11-27(25,26)22-10-1-2-17(14-22)20(24)23-13-16-5-8-19(23)12-16/h3-4,6-7,9,11,16-17,19H,1-2,5,8,10,12-14H2/b11-9+
InChIKeyBVTUVCYZMLCHMF-PKNBQFBNSA-N
XLogP2.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
CID 51071241
2-azabicyclo[2.2.1]heptan-2-yl(cyclobutyl)methanone
CID 130708819
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
CID 86900562
[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 32847814
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
N-(5-bromo-2-pyridinyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
CID 60542624
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-piperidin-4-ylmethanone
CID 129375092
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone (CID 166410771) is 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone is O=C(C1CCCN(S(=O)(=O)/C=C/c2ccc(F)cc2)C1)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is BVTUVCYZMLCHMF-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c21-18-6-3-15(4-7-18)9-11-27(25,26)22-10-1-2-17(14-22)20(24)23-13-16-5-8-19(23)12-16/h3-4,6-7,9,11,16-17,19H,1-2,5,8,10,12-14H2/b11-9+.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 392.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 166410771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).